PC-Compounds ::= {
  {
    id {
      id cid 21157
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13
      },
      aid2 {
        2,
        5,
        7,
        8,
        14,
        32,
        14,
        26,
        11,
        30,
        31,
        9,
        15,
        16,
        10,
        17,
        18,
        11,
        19,
        20,
        12,
        21,
        22,
        14,
        23,
        13,
        24,
        25,
        27,
        28,
        29
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 6,
        top 9,
        bottom 14,
        below 23,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { 11035, 10, -4 },
              { 10899, 10, -4 },
              { -4249, 10, -3 },
              { -49946, 10, -4 },
              { 11462, 10, -4 },
              { -28552, 10, -4 },
              { -2876, 10, -4 },
              { 24824, 10, -4 },
              { -15978, 10, -4 },
              { 38069, 10, -4 },
              { -2822, 10, -3 },
              { 49882, 10, -4 },
              { 63157, 10, -4 },
              { -41269, 10, -4 },
              { -2149, 10, -4 },
              { -1971, 10, -4 },
              { 23707, 10, -4 },
              { 24102, 10, -4 },
              { -16473, 10, -4 },
              { -16321, 10, -4 },
              { 3843, 10, -3 },
              { 38951, 10, -4 },
              { -27986, 10, -4 },
              { 49277, 10, -4 },
              { 49492, 10, -4 },
              { 3125, 10, -4 },
              { 64219, 10, -4 },
              { 7147, 10, -3 },
              { 64008, 10, -4 },
              { -29151, 10, -4 },
              { -36854, 10, -4 },
              { -50987, 10, -4 }
            },
            y {
              { 4329, 10, -4 },
              { 1155, 10, -4 },
              { 14429, 10, -4 },
              { -4375, 10, -4 },
              { 18655, 10, -4 },
              { -18634, 10, -4 },
              { -3775, 10, -4 },
              { -4459, 10, -4 },
              { 2359, 10, -4 },
              { 1061, 10, -4 },
              { -4707, 10, -4 },
              { -6618, 10, -4 },
              { -893, 10, -4 },
              { 1473, 10, -4 },
              { -14337, 10, -4 },
              { -297, 10, -3 },
              { -14991, 10, -4 },
              { -3619, 10, -4 },
              { 2126, 10, -4 },
              { 12974, 10, -4 },
              { 502, 10, -4 },
              { 11672, 10, -4 },
              { -4418, 10, -4 },
              { -17176, 10, -4 },
              { -6222, 10, -4 },
              { 24259, 10, -4 },
              { 9569, 10, -4 },
              { -6547, 10, -4 },
              { -1409, 10, -4 },
              { -1913, 10, -3 },
              { -2327, 10, -3 },
              { 18351, 10, -4 }
            },
            z {
              { -3045, 10, -4 },
              { -17251, 10, -4 },
              { 461, 10, -3 },
              { -567, 10, -3 },
              { 2812, 10, -4 },
              { 965, 10, -4 },
              { 42, 10, -2 },
              { 3998, 10, -4 },
              { -618, 10, -4 },
              { -1043, 10, -4 },
              { 5354, 10, -4 },
              { 4855, 10, -4 },
              { 149, 10, -4 },
              { 684, 10, -4 },
              { 1417, 10, -4 },
              { 15082, 10, -4 },
              { 1219, 10, -4 },
              { 14891, 10, -4 },
              { -11587, 10, -4 },
              { 2113, 10, -4 },
              { -11992, 10, -4 },
              { 1578, 10, -4 },
              { 16301, 10, -4 },
              { 1965, 10, -4 },
              { 15803, 10, -4 },
              { 849, 10, -4 },
              { 319, 10, -3 },
              { 4476, 10, -4 },
              { -10752, 10, -4 },
              { -9198, 10, -4 },
              { 463, 10, -3 },
              { 1668, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000052A500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 45111, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 3558, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "11401426 45 18260266356483987106",
                  "114248 4 11169913883802671706",
                  "124424 183 18411419527015796753",
                  "12815109 37 18334857212474803802",
                  "12932764 1 13118556424486579899",
                  "13533116 47 12823304460386145348",
                  "14123238 8 18186801370387794410",
                  "1420 363 13542465388443633444",
                  "14251731 8 18259701185916357716",
                  "15048467 5 17967535679614406076",
                  "17834072 33 18409731807074855460",
                  "17834072 8 17894906330607673719",
                  "17834076 25 18407760330991427738",
                  "18186145 218 13407079249214271678",
                  "187816 3 13262398848032686900",
                  "19489759 90 17988923353632267353",
                  "20279233 1 17775294871574551663",
                  "20621476 66 18271252603971396489",
                  "20767249 13 18341892991623201154",
                  "22485316 2 18335137592393298042",
                  "23402539 116 18130782343890397573",
                  "23559900 14 18340479079562209352",
                  "23622692 118 17915168242664678463",
                  "42788 4 18413388735472426298",
                  "4463277 17 18410575094134234968",
                  "68521 5 18337111168536742500"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 26439, 10, -2 },
                  { 1247, 10, -2 },
                  { 123, 10, -2 },
                  { 87, 10, -2 },
                  { 7, 10, 0 },
                  { 11, 10, -2 },
                  { -25, 10, -2 },
                  { -133, 10, -2 },
                  { 64, 10, -2 },
                  { -76, 10, -2 },
                  { 15, 10, -2 },
                  { 9, 10, -2 },
                  { 4, 10, -2 },
                  { -34, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 483806, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1677, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              5,
              75,
              49,
              20,
              23,
              63,
              28,
              54,
              79,
              42,
              26,
              3,
              82,
              58,
              44,
              21,
              61,
              85,
              76,
              71,
              16,
              50,
              45,
              46,
              83,
              22,
              81,
              34,
              38,
              33,
              14,
              78,
              64,
              39,
              32,
              12,
              77,
              41,
              10,
              2,
              55,
              80,
              30,
              9,
              15,
              86,
              6,
              72,
              8,
              24,
              73,
              68,
              62,
              11,
              60,
              13,
              56,
              53,
              65,
              25,
              31,
              18,
              59,
              17,
              52,
              37,
              43,
              70,
              67,
              69,
              4,
              48,
              57,
              36,
              29,
              66,
              27,
              84,
              51,
              40,
              19,
              47,
              35,
              7,
              74
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 1.03",
          "11 0.33",
          "14 0.66",
          "2 -0.65",
          "26 0.4",
          "3 -0.65",
          "30 0.36",
          "31 0.36",
          "32 0.5",
          "4 -0.57",
          "5 -0.99",
          "6 -0.99",
          "7 0.11",
          "8 0.11"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 7, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 13 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 cation",
          "1 6 donor",
          "3 3 4 14 anion"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}